ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate

C18H23N3O5 — CID 51945622

IUPACethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)C1
InChIInChI=1S/C18H23N3O5/c1-3-25-17(23)12-5-4-8-21(10-12)18(24)19-13-6-7-15-14(9-13)20-16(22)11(2)26-15/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,19,24)(H,20,22)/t11-,12-/m0/s1
InChIKeyUZZKROYDWZTZFE-RYUDHWBXSA-N
MW361.40 g/mol
LogP2.21
Rot. Bonds3

About ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate

ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate (PubChem CID 51945622) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate
PubChem CID51945622
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Nameethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)C1
InChIInChI=1S/C18H23N3O5/c1-3-25-17(23)12-5-4-8-21(10-12)18(24)19-13-6-7-15-14(9-13)20-16(22)11(2)26-15/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,19,24)(H,20,22)/t11-,12-/m0/s1
InChIKeyUZZKROYDWZTZFE-RYUDHWBXSA-N
XLogP2.21
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3261941
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
N-[2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 18126600
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-3-carboxylate
CID 46513780
(2S)-6-[[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 25329669
1-ethylsulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]piperidine-4-carboxamide
CID 25483106

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate (CID 51945622) is ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)C1.
What is the InChIKey of ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate?
The InChIKey is UZZKROYDWZTZFE-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-3-25-17(23)12-5-4-8-21(10-12)18(24)19-13-6-7-15-14(9-13)20-16(22)11(2)26-15/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,19,24)(H,20,22)/t11-,12-/m0/s1.
What are the key properties of ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]carbamoyl]piperidine-3-carboxylate is sourced from PubChem (CID 51945622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).